N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide

C28H42F2N4O4S — CID 68611178

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(N(C)C)c1
InChIInChI=1S/C28H42F2N4O4S/c1-5-11-34(12-6-2)39(37,38)13-10-28(36)32-26(17-22-14-23(29)18-24(30)15-22)27(35)20-31-19-21-8-7-9-25(16-21)33(3)4/h7-9,14-16,18,26-27,31,35H,5-6,10-13,17,19-20H2,1-4H3,(H,32,36)/t26-,27-/m0/s1
InChIKeyKFOMIXLOQFHLIT-SVBPBHIXSA-N
MW568.73 g/mol
LogP3.05
Rot. Bonds17

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide (PubChem CID 68611178) has the molecular formula C28H42F2N4O4S and a molecular weight of 568.73 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
PubChem CID68611178
Molecular FormulaC28H42F2N4O4S
Molecular Weight568.73 g/mol
Exact Mass568.29
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(N(C)C)c1
InChIInChI=1S/C28H42F2N4O4S/c1-5-11-34(12-6-2)39(37,38)13-10-28(36)32-26(17-22-14-23(29)18-24(30)15-22)27(35)20-31-19-21-8-7-9-25(16-21)33(3)4/h7-9,14-16,18,26-27,31,35H,5-6,10-13,17,19-20H2,1-4H3,(H,32,36)/t26-,27-/m0/s1
InChIKeyKFOMIXLOQFHLIT-SVBPBHIXSA-N
XLogP3.05
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride
CID 68609977
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68609868
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68609427
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide
CID 68606898
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(furan-3-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 68610799
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68607780
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide
CID 68607591
3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
CID 10230018
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide (CID 68611178) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(N(C)C)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The InChIKey is KFOMIXLOQFHLIT-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H42F2N4O4S/c1-5-11-34(12-6-2)39(37,38)13-10-28(36)32-26(17-22-14-23(29)18-24(30)15-22)27(35)20-31-19-21-8-7-9-25(16-21)33(3)4/h7-9,14-16,18,26-27,31,35H,5-6,10-13,17,19-20H2,1-4H3,(H,32,36)/t26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide has a molecular weight of 568.73 g/mol, XLogP of 3.05, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide is sourced from PubChem (CID 68611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).